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Analogs

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Popular Name: (1R,2R)-1-(5-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2R)-1-(5-methyl-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 7.02 -88.4 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.31 4.47 -1.67 2 3 0 32 307.507 4 ↓
Hi High (pH 8-9.5) 2.31 4.85 -35.87 3 3 1 34 308.515 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2R)-1-(5-methyl-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 7.18 -88.97 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.31 6.85 -31.69 3 3 1 34 308.515 4 ↓
Hi High (pH 8-9.5) 2.31 4.69 -2.33 2 3 0 32 307.507 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(5-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2S)-1-(5-methyl-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 7.09 -91.53 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.31 6.81 -33.25 3 3 1 34 308.515 4 ↓
Hi High (pH 8-9.5) 2.31 4.91 -41.15 3 3 1 34 308.515 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2S)-1-(5-methyl-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 7.13 -89.18 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.31 6.72 -32.24 3 3 1 34 308.515 4 ↓
Hi High (pH 8-9.5) 2.31 4.97 -35.99 3 3 1 34 308.515 4 ↓

Analogs

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Popular Name: (2R)-2-(5-chloro-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-2-(5-chloro-2-thienyl)-2-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 6.08 -114.38 4 3 2 35 315.914 4 ↓
Hi High (pH 8-9.5) 2.49 5.71 -33.88 3 3 1 34 314.906 4 ↓
Hi High (pH 8-9.5) 2.49 3.53 -1.37 2 3 0 32 313.898 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-chloro-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-(5-chloro-2-thienyl)-2-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 5.83 -96.1 4 3 2 35 315.914 4 ↓
Hi High (pH 8-9.5) 2.49 6.15 -30.47 3 3 1 34 314.906 4 ↓
Hi High (pH 8-9.5) 2.49 3.67 -47.5 3 3 1 34 314.906 4 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-2-(5-bromo-2-thienyl)-2-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 6.19 -114.54 4 3 2 35 360.365 4 ↓
Hi High (pH 8-9.5) 2.62 4.02 -48.3 3 3 1 34 359.357 4 ↓
Hi High (pH 8-9.5) 2.62 3.63 -1.38 2 3 0 32 358.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-bromo-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-(5-bromo-2-thienyl)-2-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 5.94 -96.26 4 3 2 35 360.365 4 ↓
Hi High (pH 8-9.5) 2.62 5.58 -33.02 3 3 1 34 359.357 4 ↓
Hi High (pH 8-9.5) 2.62 4.1 -2.47 2 3 0 32 358.349 4 ↓

Analogs

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Popular Name: (1S,2S)-1-(4-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2S)-1-(4-bromo-2-thienyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 6.9 -94.31 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 2.82 4.42 -2.01 2 3 0 32 372.376 4 ↓
Hi High (pH 8-9.5) 2.82 4.75 -39.07 3 3 1 34 373.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(4-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2R)-1-(4-bromo-2-thienyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 7.01 -92.71 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 2.82 6.65 -32.72 3 3 1 34 373.384 4 ↓
Hi High (pH 8-9.5) 2.82 4.55 -1.52 2 3 0 32 372.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2S)-1-(4-bromo-2-thienyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 6.9 -94.96 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 2.82 4.5 -2.06 2 3 0 32 372.376 4 ↓
Hi High (pH 8-9.5) 2.82 6.57 -33.79 3 3 1 34 373.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2R)-1-(4-bromo-2-thienyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.82 6.77 -92.94 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 2.82 6.11 -32.58 3 3 1 34 373.384 4 ↓
Hi High (pH 8-9.5) 2.82 3.97 -1.7 2 3 0 32 372.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-methyl-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-2-(5-methyl-2-thienyl)-2-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 6.29 -109.87 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 1.91 5.64 -35.14 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 1.91 4.12 -44.95 3 3 1 34 294.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-methyl-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-(5-methyl-2-thienyl)-2-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.91 6.04 -91 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 1.91 6.1 -29.56 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 1.91 3.79 -2.49 2 3 0 32 293.48 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(3-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2R)-1-(3-methyl-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 6.75 -88.73 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.46 6.05 -31.75 3 3 1 34 308.515 4 ↓
Hi High (pH 8-9.5) 2.46 3.88 -2.19 2 3 0 32 307.507 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(3-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2R)-1-(3-methyl-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 6.94 -88.68 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.46 6.63 -30.85 3 3 1 34 308.515 4 ↓
Hi High (pH 8-9.5) 2.46 4.39 -1.89 2 3 0 32 307.507 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(3-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2S)-1-(3-methyl-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 6.85 -91.2 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.46 6.57 -33.33 3 3 1 34 308.515 4 ↓
Hi High (pH 8-9.5) 2.46 4.35 -1.77 2 3 0 32 307.507 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(3-methyl-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2S)-1-(3-methyl-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.46 6.81 -89.11 4 3 2 35 309.523 4 ↓
Hi High (pH 8-9.5) 2.46 4.66 -35.89 3 3 1 34 308.515 4 ↓
Hi High (pH 8-9.5) 2.46 6.54 -32.24 3 3 1 34 308.515 4 ↓

Analogs

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Popular Name: (2R)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-2-(2-thienyl)ethanamine (2R)-2-[(3S)-3-(1-piperidyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.46 -109.72 4 3 2 35 281.469 4 ↓
Hi High (pH 8-9.5) 1.68 5.08 -32.84 3 3 1 34 280.461 4 ↓
Hi High (pH 8-9.5) 1.68 2.9 -1.76 2 3 0 32 279.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-2-(2-thienyl)ethanamine (2S)-2-[(3S)-3-(1-piperidyl)pyrr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.21 -91.05 4 3 2 35 281.469 4 ↓
Hi High (pH 8-9.5) 1.68 5.52 -29.52 3 3 1 34 280.461 4 ↓
Hi High (pH 8-9.5) 1.68 3.37 -2.76 2 3 0 32 279.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(2-thienyl)propan-2-amine (1S,2S)-1-[(3S)-3-(1-piperidyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 6.29 -89.15 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 2.09 5.9 -31.69 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 2.09 3.49 -2.33 2 3 0 32 293.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(2-thienyl)propan-2-amine (1S,2R)-1-[(3S)-3-(1-piperidyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 6.28 -89.45 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 2.09 6.09 -32.13 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 2.09 3.94 -2.75 2 3 0 32 293.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(2-thienyl)propan-2-amine (1R,2S)-1-[(3S)-3-(1-piperidyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 6.24 -91.99 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 2.09 5.93 -32.53 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 2.09 4.07 -41.27 3 3 1 34 294.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(2-thienyl)propan-2-amine (1R,2R)-1-[(3S)-3-(1-piperidyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 6.14 -88.18 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 2.09 5.78 -32.82 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 2.09 3.67 -2.04 2 3 0 32 293.48 4 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-chloro-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2S)-1-(5-chloro-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 6.92 -93.05 4 3 2 35 329.941 4 ↓
Hi High (pH 8-9.5) 2.89 6.53 -32.84 3 3 1 34 328.933 4 ↓
Hi High (pH 8-9.5) 2.89 4.43 -2.16 2 3 0 32 327.925 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(5-chloro-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2R)-1-(5-chloro-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 6.91 -94.54 4 3 2 35 329.941 4 ↓
Hi High (pH 8-9.5) 2.89 6.71 -33.2 3 3 1 34 328.933 4 ↓
Hi High (pH 8-9.5) 2.89 4.55 -1.53 2 3 0 32 327.925 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-chloro-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2S)-1-(5-chloro-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 6.87 -97.41 4 3 2 35 329.941 4 ↓
Hi High (pH 8-9.5) 2.89 4.72 -44.72 3 3 1 34 328.933 4 ↓
Hi High (pH 8-9.5) 2.89 6.56 -34.06 3 3 1 34 328.933 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(5-chloro-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2R)-1-(5-chloro-2-thienyl)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.89 6.77 -92.54 4 3 2 35 329.941 4 ↓
Hi High (pH 8-9.5) 2.89 3.98 -1.76 2 3 0 32 327.925 4 ↓
Hi High (pH 8-9.5) 2.89 6.41 -34.22 3 3 1 34 328.933 4 ↓

Analogs

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Popular Name: (1S,2S)-1-(5-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2S)-1-(5-bromo-2-thienyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 7.02 -93.14 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 3.02 6.38 -31.3 3 3 1 34 373.384 4 ↓
Hi High (pH 8-9.5) 3.02 4.54 -2.23 2 3 0 32 372.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1S,2R)-1-(5-bromo-2-thienyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 7.07 -94.27 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 3.02 4.66 -1.52 2 3 0 32 372.376 4 ↓
Hi High (pH 8-9.5) 3.02 4.85 -45.78 3 3 1 34 373.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2S)-1-(5-bromo-2-thienyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 6.99 -97.13 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 3.02 6.68 -33.07 3 3 1 34 373.384 4 ↓
Hi High (pH 8-9.5) 3.02 4.62 -2.21 2 3 0 32 372.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-bromo-2-thienyl)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]propan-2-amine (1R,2R)-1-(5-bromo-2-thienyl)-1-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 6.87 -92.67 4 3 2 35 374.392 4 ↓
Hi High (pH 8-9.5) 3.02 4.7 -38.48 3 3 1 34 373.384 4 ↓
Hi High (pH 8-9.5) 3.02 4.08 -1.7 2 3 0 32 372.376 4 ↓

Analogs

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Popular Name: (1S,2S)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(2-thienyl)butan-2-amine (1S,2S)-1-[(3S)-3-(1-piperidyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 7.04 -88.63 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.62 4.53 -1.5 2 3 0 32 307.507 5 ↓
Hi High (pH 8-9.5) 2.62 4.87 -34.77 3 3 1 34 308.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(2-thienyl)butan-2-amine (1S,2R)-1-[(3S)-3-(1-piperidyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 6.66 -109.77 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.62 4.24 -1.77 2 3 0 32 307.507 5 ↓
Hi High (pH 8-9.5) 2.62 4.89 -41.19 3 3 1 34 308.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(2-thienyl)butan-2-amine (1R,2S)-1-[(3S)-3-(1-piperidyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 7.07 -92.53 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.62 4.6 -1.45 2 3 0 32 307.507 5 ↓
Hi High (pH 8-9.5) 2.62 4.95 -40.57 3 3 1 34 308.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]-1-(2-thienyl)butan-2-amine (1R,2R)-1-[(3S)-3-(1-piperidyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 7.02 -88.77 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.62 4.52 -1.85 2 3 0 32 307.507 5 ↓
Hi High (pH 8-9.5) 2.62 4.86 -35.36 3 3 1 34 308.515 5 ↓

Analogs

43248978
43248978
43248979
43248979
43248980
43248980
43248981
43248981
43248982
43248982

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3-methyl-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-2-(3-methyl-2-thienyl)-2-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 6.03 -110.78 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 2.06 6.05 -31.46 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 2.06 3.22 -3.01 2 3 0 32 293.48 4 ↓

Analogs

43248978
43248978
43248979
43248979
43248980
43248980
43248981
43248981

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3-methyl-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-(3-methyl-2-thienyl)-2-[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 5.86 -112.19 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 2.06 5.28 -36.1 3 3 1 34 294.488 4 ↓
Hi High (pH 8-9.5) 2.06 3.84 -2.43 2 3 0 32 293.48 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-bromo-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-2-(4-bromo-2-thienyl)-2-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 6.07 -113.32 4 3 2 35 360.365 4 ↓
Hi High (pH 8-9.5) 2.42 5.69 -33.88 3 3 1 34 359.357 4 ↓
Hi High (pH 8-9.5) 2.42 3.72 -1.98 2 3 0 32 358.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-bromo-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-(4-bromo-2-thienyl)-2-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 5.83 -94.34 4 3 2 35 360.365 4 ↓
Hi High (pH 8-9.5) 2.42 6.14 -30.84 3 3 1 34 359.357 4 ↓
Hi High (pH 8-9.5) 2.42 3.29 -2.68 2 3 0 32 358.349 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-ethyl-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2R)-2-(5-ethyl-2-thienyl)-2-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 7.08 -109.85 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.48 7.15 -31.21 3 3 1 34 308.515 5 ↓
Hi High (pH 8-9.5) 2.48 4.91 -44.89 3 3 1 34 308.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-ethyl-2-thienyl)-2-[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]ethanamine (2S)-2-(5-ethyl-2-thienyl)-2-[(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 6.83 -91.18 4 3 2 35 309.523 5 ↓
Hi High (pH 8-9.5) 2.48 6.76 -30.11 3 3 1 34 308.515 5 ↓
Hi High (pH 8-9.5) 2.48 4.72 -2.75 2 3 0 32 307.507 5 ↓

Analogs

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Popular Name: 1-[(3S)-1-[(4-bromo-2-thienyl)methyl]pyrrolidin-3-yl]piperidine 1-[(3S)-1-[(4-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 7.94 -34.17 1 2 1 8 330.315 3 ↓
Hi High (pH 8-9.5) 3.43 5.78 -2.36 0 2 0 6 329.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-[(4-bromo-2-thienyl)methyl]pyrrolidin-3-yl]piperidine 1-[(3R)-1-[(4-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 7.91 -35.11 1 2 1 8 330.315 3 ↓
Hi High (pH 8-9.5) 3.43 5.77 -1.89 0 2 0 6 329.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-[(5-bromo-2-thienyl)methyl]pyrrolidin-3-yl]piperidine 1-[(3S)-1-[(5-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 8.04 -34.8 1 2 1 8 330.315 3 ↓
Hi High (pH 8-9.5) 3.63 5.89 -2.12 0 2 0 6 329.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-[(5-bromo-2-thienyl)methyl]pyrrolidin-3-yl]piperidine 1-[(3R)-1-[(5-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 8.04 -35.59 1 2 1 8 330.315 3 ↓
Hi High (pH 8-9.5) 3.63 5.88 -1.87 0 2 0 6 329.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-1-[(3-bromo-2-thienyl)methyl]pyrrolidin-3-yl]piperidine 1-[(3S)-1-[(3-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 7.83 -33.06 1 2 1 8 330.315 3 ↓
Hi High (pH 8-9.5) 3.43 5.68 -2.71 0 2 0 6 329.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-1-[(3-bromo-2-thienyl)methyl]pyrrolidin-3-yl]piperidine 1-[(3R)-1-[(3-bromo-2-thienyl)me…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.43 7.82 -34.02 1 2 1 8 330.315 3 ↓
Hi High (pH 8-9.5) 3.43 5.69 -2.24 0 2 0 6 329.307 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-[[(3S)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]-3-thienyl]prop-2-yn-1-amine 3-[5-[[(3S)-3-(1-piperidyl)pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 6.81 -87.87 4 3 2 35 305.491 3 ↓
Hi High (pH 8-9.5) 1.63 4.25 -5.16 2 3 0 32 303.475 3 ↓
Mid Mid (pH 6-8) 1.63 6.41 -36.05 3 3 1 34 304.483 3 ↓

Analogs

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Popular Name: 3-[5-[[(3R)-3-(1-piperidyl)pyrrolidin-1-yl]methyl]-3-thienyl]prop-2-yn-1-amine 3-[5-[[(3R)-3-(1-piperidyl)pyrro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.63 6.8 -88.01 4 3 2 35 305.491 3 ↓
Hi High (pH 8-9.5) 1.63 4.25 -4.51 2 3 0 32 303.475 3 ↓
Mid Mid (pH 6-8) 1.63 6.39 -37.04 3 3 1 34 304.483 3 ↓

Parameters Provided:

ring.id = 325333
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 325333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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